bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate

C50H44N10O6S — CID 87457121

IUPACbis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(COCCOS(=O)(=O)OCCOCc3cccc(/C=C/c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)n3)n2)ccc2[nH]ccc12
InChIInChI=1S/C50H44N10O6S/c1-33-43-17-19-55-47(43)15-13-45(33)59-49-35(27-53-29-37(49)25-51)9-11-39-5-3-7-41(57-39)31-63-21-23-65-67(61,62)66-24-22-64-32-42-8-4-6-40(58-42)12-10-36-28-54-30-38(26-52)50(36)60-46-14-16-48-44(34(46)2)18-20-56-48/h3-20,27-30,55-56H,21-24,31-32H2,1-2H3,(H,53,59)(H,54,60)/b11-9+,12-10+
InChIKeyXKYMISUGZNNESR-WGDLNXRISA-N
MW913.03 g/mol
LogP9.43
Rot. Bonds20

About bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate

bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate (PubChem CID 87457121) has the molecular formula C50H44N10O6S and a molecular weight of 913.03 g/mol. Its IUPAC name is bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate.

Molecular Properties

Compound Namebis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate
PubChem CID87457121
Molecular FormulaC50H44N10O6S
Molecular Weight913.03 g/mol
Exact Mass912.32
IUPAC Namebis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate
SMILESCc1c(Nc2c(C#N)cncc2/C=C/c2cccc(COCCOS(=O)(=O)OCCOCc3cccc(/C=C/c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)n3)n2)ccc2[nH]ccc12
InChIInChI=1S/C50H44N10O6S/c1-33-43-17-19-55-47(43)15-13-45(33)59-49-35(27-53-29-37(49)25-51)9-11-39-5-3-7-41(57-39)31-63-21-23-65-67(61,62)66-24-22-64-32-42-8-4-6-40(58-42)12-10-36-28-54-30-38(26-52)50(36)60-46-14-16-48-44(34(46)2)18-20-56-48/h3-20,27-30,55-56H,21-24,31-32H2,1-2H3,(H,53,59)(H,54,60)/b11-9+,12-10+
InChIKeyXKYMISUGZNNESR-WGDLNXRISA-N
XLogP9.43
TPSA225.84 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.03
LogP ≤ 59.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate?
The IUPAC name of bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate (CID 87457121) is bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate.
What is the SMILES notation for bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate?
The canonical SMILES for bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate is Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(COCCOS(=O)(=O)OCCOCc3cccc(/C=C/c4cncc(C#N)c4Nc4ccc5[nH]ccc5c4C)n3)n2)ccc2[nH]ccc12.
What is the InChIKey of bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate?
The InChIKey is XKYMISUGZNNESR-WGDLNXRISA-N. The full InChI is InChI=1S/C50H44N10O6S/c1-33-43-17-19-55-47(43)15-13-45(33)59-49-35(27-53-29-37(49)25-51)9-11-39-5-3-7-41(57-39)31-63-21-23-65-67(61,62)66-24-22-64-32-42-8-4-6-40(58-42)12-10-36-28-54-30-38(26-52)50(36)60-46-14-16-48-44(34(46)2)18-20-56-48/h3-20,27-30,55-56H,21-24,31-32H2,1-2H3,(H,53,59)(H,54,60)/b11-9+,12-10+.
What are the key properties of bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate?
bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate has a molecular weight of 913.03 g/mol, XLogP of 9.43, 20 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[[6-[(E)-2-[5-cyano-4-[(4-methyl-1H-indol-5-yl)amino]-3-pyridinyl]ethenyl]-2-pyridinyl]methoxy]ethyl] sulfate is sourced from PubChem (CID 87457121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).